2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

C12H14F2N2S2 — CID 114217023

IUPAC2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC1(F)CCCC(c2nc(=S)c3c([nH]2)CSC3)C1
InChIInChI=1S/C12H14F2N2S2/c13-12(14)3-1-2-7(4-12)10-15-9-6-18-5-8(9)11(17)16-10/h7H,1-6H2,(H,15,16,17)
InChIKeyDBGPTARRGSRMJB-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.18
Rot. Bonds1

About 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione

2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (PubChem CID 114217023) has the molecular formula C12H14F2N2S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
PubChem CID114217023
Molecular FormulaC12H14F2N2S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
SMILESFC1(F)CCCC(c2nc(=S)c3c([nH]2)CSC3)C1
InChIInChI=1S/C12H14F2N2S2/c13-12(14)3-1-2-7(4-12)10-15-9-6-18-5-8(9)11(17)16-10/h7H,1-6H2,(H,15,16,17)
InChIKeyDBGPTARRGSRMJB-UHFFFAOYSA-N
XLogP4.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(3,3,3-trifluoropropyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481587
2-cyclopentyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481531
2-(4-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481537
2-(4-ethylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481541
2-(4,4-dimethylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481542
2-cycloheptyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481583
2-(4-propan-2-ylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481621
2-cyclohexyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481641
2-(3-methylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481649
2-(4-propylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481733
2-(3-ethylcyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481773
2-cyclooctyl-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481789

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione (CID 114217023) is 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is FC1(F)CCCC(c2nc(=S)c3c([nH]2)CSC3)C1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
The InChIKey is DBGPTARRGSRMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2S2/c13-12(14)3-1-2-7(4-12)10-15-9-6-18-5-8(9)11(17)16-10/h7H,1-6H2,(H,15,16,17).
What are the key properties of 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione?
2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione has a molecular weight of 288.39 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione is sourced from PubChem (CID 114217023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).